3OZ4

R-Methyl Carbocyclic LNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9782
Spacegroup name	P 21 21 21
Unit cell lengths	26.104, 43.491, 45.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.590 - 1.590
R-factor	0.1771
Rwork	0.172
R-free	0.23686
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ey2
RMSD bond length	0.019
RMSD bond angle	2.133
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.590	1.650
High resolution limit [Å]	1.590	1.590
Rmerge	0.057	0.527
Number of reflections	7451
<I/σ(I)>	51.3	1.8
Completeness [%]	99.7	97.9
Redundancy	14	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 mM sodium cacodylate, 40 mM potassium chloride, 6 mM spermine tetrahydrochloride, 5% v/v MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 mM sodium cacodylate, 40 mM potassium chloride, 6 mM spermine tetrahydrochloride, 5% v/v MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	sodium cacodylate
2	1	1	potassium chloride
3	1	1	spermine tetrahydrochloride
4	1	1	MPD
5	1	2	sodium cacodylate
6	1	2	potassium chloride
7	1	2	spermine tetrahydrochloride
8	1	2	MPD